>compound Piperacillin_Piperacillin
#instrument UPLC Q-Tof Premier, Waters
>formula C23H27N5O7S
#smiles CCN(C4)C(=O)C(=O)N(C4)C(=O)NC(c(c3)cccc3)C(=O)NC(C(=O)1)C(S2)N1C(C(O)=O)C(C)(C)2
#RECORD LC-ESI-QTOF_train_data/PR100188.txt;LC-ESI-QTOF_train_data/PR100597.txt
>charge 1
>ionization [M+H]+
>parentmass 518.17091

>collision 5-60
114.0388 80.08
115.051 107.6
132.0455 44.33
143.0832 1444.0
160.0452 249.0
376.0975 45.29
518.1709 47.4

>collision 5-60
71.9925 64.44
190.0334 58.01
233.0395 623.5
270.1241 36.93
330.0934 324.5
516.1553 37.74

